N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide

C33H36N4O4S — CID 46110405

IUPACN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide
SMILESCOc1ccccc1N1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2S(=O)(=O)NC(C)c2ccccc2)CC1
InChIInChI=1S/C33H36N4O4S/c1-25(27-13-7-4-8-14-27)35-42(39,40)32-24-28(34-33(38)23-26-11-5-3-6-12-26)17-18-30(32)37-21-19-36(20-22-37)29-15-9-10-16-31(29)41-2/h3-18,24-25,35H,19-23H2,1-2H3,(H,34,38)
InChIKeyTXWFYPUZRCOVKT-UHFFFAOYSA-N
MW584.74 g/mol
LogP5.24
Rot. Bonds10

About N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide (PubChem CID 46110405) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide
PubChem CID46110405
Molecular FormulaC33H36N4O4S
Molecular Weight584.74 g/mol
Exact Mass584.25
IUPAC NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide
SMILESCOc1ccccc1N1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2S(=O)(=O)NC(C)c2ccccc2)CC1
InChIInChI=1S/C33H36N4O4S/c1-25(27-13-7-4-8-14-27)35-42(39,40)32-24-28(34-33(38)23-26-11-5-3-6-12-26)17-18-30(32)37-21-19-36(20-22-37)29-15-9-10-16-31(29)41-2/h3-18,24-25,35H,19-23H2,1-2H3,(H,34,38)
InChIKeyTXWFYPUZRCOVKT-UHFFFAOYSA-N
XLogP5.24
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide
CID 98394961
2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide
CID 46110417
N-[4-(4-ethylpiperazin-1-yl)-3-(1-phenylethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 46110278
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]-2-methylpropanamide
CID 98197924
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide
CID 98394959
1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide
CID 93018894
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide
CID 3903131
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-[(1R)-1-phenylethyl]benzamide
CID 1063445
1-[4-[(2-phenoxyacetyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 42882175
5-[[2-(4-fluorophenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
CID 42752794
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylsulfanylacetyl)amino]benzamide
CID 4545099
(E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 93018756

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide (CID 46110405) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2S(=O)(=O)NC(C)c2ccccc2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide?
The InChIKey is TXWFYPUZRCOVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-25(27-13-7-4-8-14-27)35-42(39,40)32-24-28(34-33(38)23-26-11-5-3-6-12-26)17-18-30(32)37-21-19-36(20-22-37)29-15-9-10-16-31(29)41-2/h3-18,24-25,35H,19-23H2,1-2H3,(H,34,38).
What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide?
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide has a molecular weight of 584.74 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 46110405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).